Hi there, I am trying to optimize a system with frozen bond angle and distance. I have tried to make the z-mat file, for the first time. putting it here.
molecule {
symmetry c2v
cl
c 1 ccl2
f 1 fcl3 2 fclc3
h 2 hc4 1 hccl4 3 dih4
h 2 hc5 1 hccl5 3 dih5
variables
ccl2 3.050000
fcl3 1.689000
fclc3 180.000
hc4 1.104000
hccl4 128.600
dih4 0.000
hc5 1.104000
hccl5 128.600
dih5 180.000
Now, I want
- the F-Cl bond to be frozen
- H-C-H angle to be frozen.
any idea how to do it?
Thanks in advance. I am sorry I ask for help too often, but I have tried my best with my limited resources.